Versuch 7 T:2011-05-24 Calculating Vertical Spectra with TD-DFT ...

theochem.uni.jena.de

Versuch 7 T:2011-05-24 Calculating Vertical Spectra with TD-DFT ...

FSU Jena, Institut für Physikalische Chemie, VF 7, St. Kupfer, M. Richter SS2011 7XYZ coordinates in Angstroms:UracilC -0.023276 0.003138 -0.008074C 0.001877 -0.001452 1.447218C 1.182979 -0.004781 2.095848N 2.376754 -0.003372 1.426544C 2.483132 0.000238 0.042557N 1.257288 0.004526 -0.586544O 3.550378 -0.000239 -0.533504O -1.015030 0.007088 -0.710354H -0.941536 -0.002432 1.975716H 3.256612 -0.006938 1.920553H 1.287515 0.007228 -1.598645H 1.257639 -0.008647 3.178302DipeptideC -2.360512 -0.001593 0.000000C -3.313486 -1.198391 0.000000H -3.159242 -1.832369 0.891912H -4.346766 -0.823020 0.000000H -3.159242 -1.832369 -0.891912N -1.029031 -0.327799 0.000000H -0.677990 -1.290708 0.000000O -2.743282 1.175947 0.000000C 0.000000 0.685985 0.000000H -0.092657 1.346344 0.886582H -0.092657 1.346344 -0.886582C 1.364341 -0.026011 0.000000N 2.452583 0.796781 0.000000O 1.462168 -1.262417 0.000000H 2.315280 1.806186 0.000000C 3.810530 0.260083 0.000000H 3.984335 -0.365202 -0.893055H 4.523404 1.098442 0.000000H 3.984335 -0.365202 0.893055FormaldehydeC 0.00000000 0.00000000 -0.52866907H -0.00000000 -0.93567261 -1.11085541H -0.00000000 0.93547650 -1.11117048O -0.00000000 0.00020256 0.67433029

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